methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate

C30H25Cl2FN4O3 — CID 129271255

IUPACmethyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
SMILESCCN1[C@H]2Cc3c4ccc(C(=O)OC)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12Cc1ccc(Cl)cc1NC2=O
InChIInChI=1S/C30H25Cl2FN4O3/c1-3-36-24-13-23-18-10-8-15(28(38)40-2)11-22(18)35-37(23)27(24)25(19-5-4-6-20(32)26(19)33)30(36)14-16-7-9-17(31)12-21(16)34-29(30)39/h4-12,24-25,27H,3,13-14H2,1-2H3,(H,34,39)/t24-,25-,27+,30+/m0/s1
InChIKeyWOXOURYXPPGCHH-VBVRERCOSA-N
MW579.46 g/mol
LogP5.79
Rot. Bonds3

About methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate

methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate (PubChem CID 129271255) has the molecular formula C30H25Cl2FN4O3 and a molecular weight of 579.46 g/mol. Its IUPAC name is methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
PubChem CID129271255
Molecular FormulaC30H25Cl2FN4O3
Molecular Weight579.46 g/mol
Exact Mass578.13
IUPAC Namemethyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
SMILESCCN1[C@H]2Cc3c4ccc(C(=O)OC)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12Cc1ccc(Cl)cc1NC2=O
InChIInChI=1S/C30H25Cl2FN4O3/c1-3-36-24-13-23-18-10-8-15(28(38)40-2)11-22(18)35-37(23)27(24)25(19-5-4-6-20(32)26(19)33)30(36)14-16-7-9-17(31)12-21(16)34-29(30)39/h4-12,24-25,27H,3,13-14H2,1-2H3,(H,34,39)/t24-,25-,27+,30+/m0/s1
InChIKeyWOXOURYXPPGCHH-VBVRERCOSA-N
XLogP5.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate with MolForge

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Related Compounds

methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129264113
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-2-one
CID 129264150
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264242
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid;methane
CID 157285104
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129029064
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264244
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
(2S,3S,4S,6S)-6'-chloro-3-(3-chloro-2-fluorophenyl)-5-(cyclopropylmethyl)-2'-oxospiro[1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4,3'-1H-indole]-13-carboxylic acid
CID 129028946
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
CID 129264245
methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129270972
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide;methane
CID 158146353

Frequently Asked Questions

What is the IUPAC name of methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The IUPAC name of methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate (CID 129271255) is methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate.
What is the SMILES notation for methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The canonical SMILES for methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate is CCN1[C@H]2Cc3c4ccc(C(=O)OC)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@@]12Cc1ccc(Cl)cc1NC2=O.
What is the InChIKey of methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The InChIKey is WOXOURYXPPGCHH-VBVRERCOSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O3/c1-3-36-24-13-23-18-10-8-15(28(38)40-2)11-22(18)35-37(23)27(24)25(19-5-4-6-20(32)26(19)33)30(36)14-16-7-9-17(31)12-21(16)34-29(30)39/h4-12,24-25,27H,3,13-14H2,1-2H3,(H,34,39)/t24-,25-,27+,30+/m0/s1.
What are the key properties of methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate has a molecular weight of 579.46 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate is sourced from PubChem (CID 129271255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).